CID 3011484

1h-pyrazolo[3,4-d]pyrimidine, 4-[4-(3-furanylphenylmethyl)-1-piperazinyl]-1-phenyl-

Structural Information

Molecular Formula
C26H24N6O
SMILES
C1CN(CCN1C2=NC=NC3=C2C=NN3C4=CC=CC=C4)C(C5=CC=CC=C5)C6=COC=C6
InChI
InChI=1S/C26H24N6O/c1-3-7-20(8-4-1)24(21-11-16-33-18-21)30-12-14-31(15-13-30)25-23-17-29-32(26(23)28-19-27-25)22-9-5-2-6-10-22/h1-11,16-19,24H,12-15H2
InChIKey
HHQQWHMZUFWZDX-UHFFFAOYSA-N
Compound name
4-[4-[furan-3-yl(phenyl)methyl]piperazin-1-yl]-1-phenylpyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

436.20117 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.20845 201.0
[M+Na]+ 459.19039 207.2
[M-H]- 435.19389 210.2
[M+NH4]+ 454.23499 203.5
[M+K]+ 475.16433 199.7
[M+H-H2O]+ 419.19843 186.2
[M+HCOO]- 481.19937 212.9
[M+CH3COO]- 495.21502 207.6
[M+Na-2H]- 457.17584 199.9
[M]+ 436.20062 198.7
[M]- 436.20172 198.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe